Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for acidic and basic drugs and drug-like compounds. SAR QSAR Environ. Res. 2015, 26, 701-719.
Compound
| ID: | A22 | |
|---|---|---|
| Name: | Oxacillin | |
| Description: | ||
| Labels: | Acid | |
| CAS: | 66-79-5 | |
| InChi Code: | InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 |
Properties
logPeff_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.17 |
experimental value |
| -6.36 |
Eq.4: QSAR model for membrane permeability of acidic compounds at pH 3 (Training set) |
logPeff_pH5: Logarithmic effective membrane permeability at pH 5 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.61 |
experimental value |
| -6.32 |
Eq.5: QSAR model for membrane permeability of acidic compounds at pH 5 (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8023397 | US EPA CompTox Dashboard |